5,8-difluoro-2,3-dimethyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 271828
• Molecular Formular: C11H9F2NO
• Molecular Mass: 209.1920664
• Monoisotopic Mass: 209.06522035
• SMILES: c12c(=O)c(c([nH]c1c(ccc2F)F)C)C
• Canonical SMILES: Cc1[nH]c2c(F)ccc(c2c(=O)c1C)F
• InChI: InChI=1S/C11H9F2NO/c1-5-6(2)14-10-8(13)4-3-7(12)9(10)11(5)15/h3-4H,1-2H3,(H,14,15)
• InChIKey: YWABXIOQUMMYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-difluoro-2,3-dimethyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 5,8-difluoro-2,3-dimethyl-1H-quinolin-4-one
• Synonyms: 5,8-difluoro-2,3-dimethyl-1,4-dihydroquinolin-4-one

Database IDs

• MDL Number: MFCD12817465
• PubChem SID: 164327738
• PubChem CID: 50987612

CALCULATED PROPERTIES

• Acid pKa: 9.886049
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.83294
• LogD (pH = 7.4): 2.8316119
• Log P: 2.832957
• Molar Refractivity: 55.6277 cm^3
• Polarizability: 19.17228 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.595

Product Information

• Purity: 95%